4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene

C17H18BrFO — CID 63441611

IUPAC4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(OC(C)C)cc2)ccc1F
InChIInChI=1S/C17H18BrFO/c1-11(2)20-15-7-4-13(5-8-15)17(18)14-6-9-16(19)12(3)10-14/h4-11,17H,1-3H3
InChIKeyHLMONXMBUVTTPJ-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.41
Rot. Bonds4

About 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene

4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 63441611) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID63441611
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(OC(C)C)cc2)ccc1F
InChIInChI=1S/C17H18BrFO/c1-11(2)20-15-7-4-13(5-8-15)17(18)14-6-9-16(19)12(3)10-14/h4-11,17H,1-3H3
InChIKeyHLMONXMBUVTTPJ-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
CID 65237949
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene
CID 79807826
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431941

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene (CID 63441611) is 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Br)c2ccc(OC(C)C)cc2)ccc1F.
What is the InChIKey of 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is HLMONXMBUVTTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-11(2)20-15-7-4-13(5-8-15)17(18)14-6-9-16(19)12(3)10-14/h4-11,17H,1-3H3.
What are the key properties of 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene?
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene has a molecular weight of 337.23 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 63441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).